Estudio químico-cuántico de isómeros conformacionales de alquilresorcin[4]arenos en vacío y en solución usando métodos ab initio y DFT
The work carried out in the thesis entitled "Chemical-quantum study of conformational isomers of alkylresorcin [4] arenes under vacuum and in solution using ab initio and DFT methods" is presented in detail. This work emerged as a research support to the group of Professor Edgar Vargas, in...
- Autores:
-
Movilla Núñez, Santiago
- Tipo de recurso:
- Trabajo de grado de pregrado
- Fecha de publicación:
- 2014
- Institución:
- Universidad de los Andes
- Repositorio:
- Séneca: repositorio Uniandes
- Idioma:
- spa
- OAI Identifier:
- oai:repositorio.uniandes.edu.co:1992/61148
- Acceso en línea:
- http://hdl.handle.net/1992/61148
- Palabra clave:
- Química supramolecular
- Rights
- openAccess
- License
- http://creativecommons.org/licenses/by-nc-sa/4.0/
| Summary: | The work carried out in the thesis entitled "Chemical-quantum study of conformational isomers of alkylresorcin [4] arenes under vacuum and in solution using ab initio and DFT methods" is presented in detail. This work emerged as a research support to the group of Professor Edgar Vargas, in order to explain trends of enthalpies of solution to infinite dilution in alcohol solution, which were difficult to explain and corroborate experimentally. It was concluded from the study in vacuum and the first advances in solution, that the system changes of main configuration once the alkyl substituent exceeds the four carbons. With the change of conformation, a change in the hierarchy of the interactions that prevail between the compounds and the solvent is proposed, and this is what leads the thermodynamic observables to follow the anomalous tendencies. |
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